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{
"id": "mp-1301359",
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"structure_string": "Li6 Co4 Ni2 O12\n1.0\n0.000069 -1.491845 2.441416\n-3.386178 -4.016263 -2.456922\n8.389863 -8.071598 -4.944293\nLi Co Ni O\n6 4 2 12\ndirect\n0.498712 0.669685 0.159098 Li\n0.998711 0.163764 0.672922 Li\n0.498570 0.987792 0.504844 Li\n0.998598 0.495776 0.992204 Li\n0.998142 0.835945 0.330505 Li\n0.497868 0.334577 0.837272 Li\n0.499805 0.499344 0.498104 Co\n0.998179 0.997151 0.998447 Co\n0.999173 0.332183 0.334711 Co\n0.497428 0.831896 0.833972 Co\n0.998136 0.664296 0.666579 Ni\n0.499206 0.165347 0.164057 Ni\n0.000260 0.723981 0.495673 O\n0.498531 0.223720 0.999352 O\n0.499290 0.113239 0.336704 O\n0.996330 0.607071 0.832597 O\n0.999187 0.401589 0.184094 O\n0.495656 0.900339 0.676881 O\n0.999171 0.925634 0.156854 O\n0.500635 0.431125 0.652302 O\n0.499512 0.550234 0.340244 O\n0.997742 0.055142 0.841531 O\n0.999556 0.276665 0.488977 O\n0.497826 0.773514 0.990854 O\n",
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{
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"structure_string": "Zr4 V4 Cu4\n1.0\n2.552871 -4.523106 0.000000\n2.552871 4.523106 0.000000\n0.000000 0.000000 8.461914\nZr V Cu\n4 4 4\ndirect\n0.328346 0.671654 0.184830 Zr\n0.664493 0.335507 0.311215 Zr\n0.664493 0.335507 0.688785 Zr\n0.328346 0.671654 0.815170 Zr\n0.835382 0.164618 0.000000 V\n0.176333 0.346436 0.500000 V\n0.653564 0.823667 0.500000 V\n0.177314 0.822686 0.500000 V\n0.000220 0.999780 0.247067 Cu\n0.000220 0.999780 0.752933 Cu\n0.832195 0.660864 0.000000 Cu\n0.339136 0.167805 0.000000 Cu\n",
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"updated_at": "2021-11-28T01:35:49.335000Z",
"spacegroup": 38
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{
"id": "mp-559611",
"created_at": "2022-09-04T14:42:23.397249Z",
"structure_string": "Yb8 Ge6 O18 F12\n1.0\n5.468250 -7.613036 0.000000\n5.468250 7.613036 0.000000\n0.000000 0.000000 7.099781\nYb Ge O F\n8 6 18 12\ndirect\n0.911108 0.180017 0.250000 Yb\n0.850046 0.606062 0.250000 Yb\n0.393938 0.149954 0.750000 Yb\n0.606062 0.850046 0.250000 Yb\n0.819983 0.088892 0.750000 Yb\n0.180017 0.911108 0.250000 Yb\n0.149954 0.393938 0.750000 Yb\n0.088892 0.819983 0.750000 Yb\n0.768196 0.465486 0.750000 Ge\n0.465486 0.768196 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.534514 0.231804 0.250000 Ge\n0.500000 0.500000 0.000000 Ge\n0.231804 0.534514 0.250000 Ge\n0.557946 0.557946 0.250000 O\n0.031610 0.455565 0.250000 O\n0.710967 0.535788 0.540466 O\n0.455565 0.031610 0.250000 O\n0.535788 0.710967 0.540466 O\n0.676625 0.268534 0.750000 O\n0.544435 0.968390 0.750000 O\n0.464212 0.289033 0.459534 O\n0.464212 0.289033 0.040466 O\n0.442054 0.442054 0.750000 O\n0.731466 0.323375 0.250000 O\n0.268534 0.676625 0.750000 O\n0.323375 0.731466 0.250000 O\n0.968390 0.544435 0.750000 O\n0.289033 0.464212 0.459534 O\n0.710967 0.535788 0.959534 O\n0.289033 0.464212 0.040466 O\n0.535788 0.710967 0.959534 O\n0.172920 0.172920 0.750000 F\n0.275073 0.962695 0.949693 F\n0.827080 0.827080 0.250000 F\n0.037305 0.724927 0.449693 F\n0.037305 0.724927 0.050307 F\n0.962695 0.275073 0.949693 F\n0.275073 0.962695 0.550307 F\n0.962695 0.275073 0.550307 F\n0.724927 0.037305 0.449693 F\n0.896624 0.896624 0.750000 F\n0.103376 0.103376 0.250000 F\n0.724927 0.037305 0.050307 F\n",
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"formula_full": "Yb8 Ge6 O18 F12",
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{
"id": "mp-1072518",
"created_at": "2022-09-04T14:42:23.411307Z",
"structure_string": "In4 Cu2\n1.0\n-3.593269 3.593269 2.550470\n3.593269 -3.593269 2.550470\n3.593269 3.593269 -2.550470\nIn Cu\n4 2\ndirect\n0.152871 0.652871 0.805741 In\n0.847129 0.347129 0.194259 In\n0.347129 0.152871 0.500000 In\n0.652871 0.847129 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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"volume": 131.72241125924214,
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"formula_full": "In4 Cu2",
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"formula_anonymous": "AB2",
"energy": -18.38835461,
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"spacegroup": 140
},
{
"id": "mp-10244",
"created_at": "2022-09-04T14:42:24.639517Z",
"structure_string": "Zr3 Cu4 Si4\n1.0\n-1.972939 3.208104 6.566026\n1.972939 -3.208104 6.566026\n1.972939 3.208104 -6.566026\nZr Cu Si\n3 4 4\ndirect\n0.875736 0.875736 0.000000 Zr\n0.124264 0.124264 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.522346 0.330406 0.191940 Cu\n0.861535 0.669594 0.191940 Cu\n0.138465 0.330405 0.808060 Cu\n0.477654 0.669594 0.808060 Cu\n0.809306 0.500000 0.309306 Si\n0.190694 0.500000 0.690694 Si\n0.283994 0.783994 0.500000 Si\n0.716006 0.216006 0.500000 Si\n",
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"formula_full": "Zr3 Cu4 Si4",
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},
{
"id": "mp-1223427",
"created_at": "2022-09-04T14:42:23.419191Z",
"structure_string": "La2 Ni4 Ge1 P3\n1.0\n4.026953 0.000000 0.000000\n0.000000 4.026953 0.000000\n0.000000 0.000000 9.824927\nLa Ni Ge P\n2 4 1 3\ndirect\n0.000000 0.000000 0.991455 La\n0.500000 0.500000 0.503455 La\n0.000000 0.500000 0.259749 Ni\n0.500000 0.000000 0.745971 Ni\n0.500000 0.000000 0.259749 Ni\n0.000000 0.500000 0.745971 Ni\n0.500000 0.500000 0.127987 Ge\n0.000000 0.000000 0.631376 P\n0.000000 0.000000 0.368972 P\n0.500000 0.500000 0.865316 P\n",
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"volume": 159.3244595172695,
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"formula_full": "La2 Ni4 Ge1 P3",
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{
"id": "mp-22705",
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"structure_string": "Ba4 Pr4 O12\n1.0\n6.410451 0.000000 0.000000\n0.000000 6.496936 0.000000\n0.000000 0.000000 9.107009\nBa Pr O\n4 4 12\ndirect\n0.984110 0.036708 0.250000 Ba\n0.484110 0.463292 0.750000 Ba\n0.515890 0.536708 0.250000 Ba\n0.015890 0.963292 0.750000 Ba\n0.500000 0.000000 0.000000 Pr\n0.000000 0.500000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.717468 0.282046 0.443954 O\n0.217468 0.217954 0.556046 O\n0.782532 0.782046 0.056046 O\n0.282532 0.717954 0.943954 O\n0.282532 0.717954 0.556046 O\n0.782532 0.782046 0.443954 O\n0.217468 0.217954 0.943954 O\n0.717468 0.282046 0.056046 O\n0.098917 0.463053 0.250000 O\n0.598917 0.036947 0.750000 O\n0.401083 0.963053 0.250000 O\n0.901083 0.536947 0.750000 O\n",
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{
"id": "mp-1217191",
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"structure_string": "Ti6 Si6 Mo4\n1.0\n-0.000071 -0.000124 -5.052891\n-3.720855 -6.444710 -0.000207\n-3.634055 6.394596 0.000103\nTi Si Mo\n6 6 4\ndirect\n0.250036 0.232971 0.233268 Ti\n0.250036 0.999703 0.766732 Ti\n0.499689 0.334642 0.666463 Ti\n0.499689 0.668178 0.333537 Ti\n0.000307 0.668211 0.333550 Ti\n0.000307 0.334661 0.666450 Ti\n0.749948 0.614300 0.000000 Si\n0.750004 0.388774 0.387405 Si\n0.750004 0.001369 0.612595 Si\n0.249977 0.396667 0.000000 Si\n0.250023 0.603164 0.603701 Si\n0.250023 0.999463 0.396299 Si\n0.749960 0.267537 0.000000 Mo\n0.750043 0.740609 0.738183 Mo\n0.750043 0.002426 0.261817 Mo\n0.249909 0.747327 0.000000 Mo\n",
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{
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"structure_string": "Y4 Mn4 B16\n1.0\n3.414280 0.000000 0.000000\n0.000000 5.920654 0.000000\n0.000000 0.000000 11.449062\nY Mn B\n4 4 16\ndirect\n0.000000 0.626349 0.349413 Y\n0.000000 0.373651 0.650587 Y\n0.000000 0.126349 0.150587 Y\n0.000000 0.873651 0.849413 Y\n0.000000 0.627882 0.083780 Mn\n0.000000 0.372118 0.916220 Mn\n0.000000 0.127882 0.416220 Mn\n0.000000 0.872118 0.583780 Mn\n0.500000 0.781476 0.183717 B\n0.500000 0.218524 0.816283 B\n0.500000 0.281476 0.316283 B\n0.500000 0.718524 0.683717 B\n0.500000 0.862048 0.032224 B\n0.500000 0.137952 0.967776 B\n0.500000 0.362048 0.467776 B\n0.500000 0.637952 0.532224 B\n0.500000 0.888115 0.453913 B\n0.500000 0.111885 0.546087 B\n0.500000 0.388115 0.046087 B\n0.500000 0.611885 0.953913 B\n0.500000 0.975811 0.309325 B\n0.500000 0.024189 0.690675 B\n0.500000 0.475811 0.190675 B\n0.500000 0.524189 0.809325 B\n",
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{
"id": "mp-29089",
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"structure_string": "Sr16 Ge8 N16\n1.0\n11.859935 0.000000 0.000000\n0.000000 11.859935 0.000000\n0.000000 0.000000 5.426532\nSr Ge N\n16 8 16\ndirect\n0.477958 0.151441 0.500000 Sr\n0.522042 0.848559 0.500000 Sr\n0.848559 0.477958 0.000000 Sr\n0.151441 0.522042 0.000000 Sr\n0.651441 0.977958 0.000000 Sr\n0.977958 0.348559 0.500000 Sr\n0.022042 0.651441 0.500000 Sr\n0.348559 0.022042 0.000000 Sr\n0.133599 0.080188 0.500000 Sr\n0.866401 0.919812 0.500000 Sr\n0.919812 0.133599 0.000000 Sr\n0.080188 0.866401 0.000000 Sr\n0.580188 0.633599 0.000000 Sr\n0.633599 0.419812 0.500000 Sr\n0.366401 0.580188 0.500000 Sr\n0.419812 0.366401 0.000000 Sr\n0.151000 0.255979 0.000000 Ge\n0.255979 0.849000 0.500000 Ge\n0.744021 0.151000 0.500000 Ge\n0.849000 0.744021 0.000000 Ge\n0.349000 0.755979 0.000000 Ge\n0.651000 0.244021 0.000000 Ge\n0.755979 0.651000 0.500000 Ge\n0.244021 0.349000 0.500000 Ge\n0.165104 0.488488 0.500000 N\n0.834896 0.511512 0.500000 N\n0.511512 0.165104 0.000000 N\n0.488488 0.834896 0.000000 N\n0.988488 0.665104 0.000000 N\n0.665104 0.011512 0.500000 N\n0.334896 0.988488 0.500000 N\n0.011512 0.334896 0.000000 N\n0.401370 0.366185 0.500000 N\n0.598630 0.633815 0.500000 N\n0.633815 0.401370 0.000000 N\n0.366185 0.598630 0.000000 N\n0.866185 0.901370 0.000000 N\n0.901370 0.133815 0.500000 N\n0.098630 0.866185 0.500000 N\n0.133815 0.098630 0.000000 N\n",
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"total_magnetization": 0.0053915,
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"updated_at": "2021-11-28T01:35:43.113000Z",
"spacegroup": 135
},
{
"id": "mp-1235185",
"created_at": "2022-09-04T14:42:23.459763Z",
"structure_string": "Li1 O8\n1.0\n4.657094 0.010434 1.879257\n1.976852 4.431168 1.527239\n0.568836 -0.346030 5.043049\nLi O\n1 8\ndirect\n0.500000 0.751869 0.248131 Li\n0.847655 0.317667 0.788960 O\n0.152345 0.211040 0.682333 O\n0.155368 0.675814 0.201845 O\n0.844632 0.798155 0.324186 O\n0.840162 0.268198 0.236657 O\n0.159838 0.763343 0.731802 O\n0.150377 0.166635 0.119388 O\n0.849622 0.880612 0.833365 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Li",
"O"
],
"chemical_system": "Li-O",
"density": 2.2314299825776502,
"density_atomic": 0.08962892767270574,
"volume": 100.41400955799594,
"volume_molar": 6.718969998158188,
"formula_full": "Li1 O8",
"formula_reduced": "LiO8",
"formula_anonymous": "AB8",
"energy": -45.28797891999999,
"energy_per_atom": -5.031997657777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.99997892,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:41.930000Z",
"spacegroup": 5
},
{
"id": "mp-550",
"created_at": "2022-09-04T14:42:23.462877Z",
"structure_string": "Al12 Mo1\n1.0\n-3.791944 3.791944 3.791944\n3.791944 -3.791944 3.791944\n3.791944 3.791944 -3.791944\nAl Mo\n12 1\ndirect\n0.691657 0.877826 0.186168 Al\n0.813832 0.308343 0.122174 Al\n0.505489 0.813832 0.691657 Al\n0.813832 0.691657 0.505489 Al\n0.494511 0.186168 0.308343 Al\n0.186168 0.691657 0.877826 Al\n0.877826 0.186168 0.691657 Al\n0.122174 0.813832 0.308343 Al\n0.186168 0.308343 0.494511 Al\n0.691657 0.505489 0.813832 Al\n0.308343 0.494511 0.186168 Al\n0.308343 0.122174 0.813832 Al\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"Mo"
],
"chemical_system": "Al-Mo",
"density": 3.195666391078404,
"density_atomic": 0.059607048247773416,
"volume": 218.09501362929186,
"volume_molar": 10.10306823945934,
"formula_full": "Al12 Mo1",
"formula_reduced": "Al12Mo",
"formula_anonymous": "AB12",
"energy": -57.34492456,
"energy_per_atom": -4.411148043076923,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:46.417000Z",
"spacegroup": 204
}
]
}